Changeset 1897

Timestamp:

Jun 19, 2015 9:08:32 AM (8 years ago)

Author:

vondreele

Message:

fix unused histogram bug in G2strIO, uncomment dFdbab lines (they work) in G2strMath
fix copy flags for twins

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (3 diffs)
• GSASIIstrIO.py (modified) (1 diff)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASIIphsGUI.py

@@ -3896 +3896 @@
         copyDict = {}
         if 'HKLF' in sourceDict['Histogram']:
-            copyNames = ['Scale','Extinction','Babinet','Flack']
+            copyNames = ['Scale','Extinction','Babinet','Flack','Twins']
         else:  #PWDR  
-            copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction','Babinet','Twins']
+            copyNames = ['Scale','Pref.Ori.','Size','Mustrain','HStrain','Extinction','Babinet']
         babNames = ['BabA','BabU']
         for name in copyNames:
@@ -3907 +3907 @@
                         copyDict[name][item] = sourceDict[name][2][item][1]
                 elif name == 'Twins':
-                    for it,twin in enumerate(sourceDict['Twins']):
-                        copyDict[name][it] = twin[1][1]
+                    copyDict[name] = sourceDict[name][0][1][1]
                 else:
                     copyDict[name] = sourceDict[name][1]
@@ -3942 +3941 @@
                                         UseList[item][name][2][itm][1] = copy.deepcopy(copyDict[name][itm])
                                 elif name == 'Twins':
-                                    for it,twin in enumerate(sourceDict['Twins']):
-                                        UseList[item]['Twins'][it][1][1] = copyDict['Twins'][it]
+                                    UseList[item]['Twins'][0][1][1] = copyDict['Twins']
                                 else:
                                     UseList[item][name][1] = copy.deepcopy(copyDict[name])

trunk/GSASIIstrIO.py

@@ -208 +208 @@
         pId = Phases[Phase]['pId']
         for Histogram in Phases[Phase]['Histograms']:
-            hId = Histograms[Histogram]['hId']
-            phfx = '%d:%d:'%(pId,hId)
-            if phfx+'TwinFr:0' in hapVary:
-                TwFixed.append('1.0')     #constraint value
-                nTwin = len(Phases[Phase]['Histograms'][Histogram]['Twins'])
-                TwConstr.append({phfx+'TwinFr:'+str(i):'1.0' for i in range(nTwin)})
+            try:
+                hId = Histograms[Histogram]['hId']
+                phfx = '%d:%d:'%(pId,hId)
+                if phfx+'TwinFr:0' in hapVary:
+                    TwFixed.append('1.0')     #constraint value
+                    nTwin = len(Phases[Phase]['Histograms'][Histogram]['Twins'])
+                    TwConstr.append({phfx+'TwinFr:'+str(i):'1.0' for i in range(nTwin)})
+            except KeyError:    #unused histograms?
+                pass
     return TwConstr,TwFixed   
     

trunk/GSASIIstrMath.py

@@ -1027 +1027 @@
                 dFdua[iref] = 2.*SA*(dfadua[0]+dfbdua[1])+2.*SB*(dfbdua[0]+dfadua[1])
                 dFdfl[iref] = -SA*dfadfl-SB*dfbdfl
-#        dFdbab[iref] = 2.*fas[0]*np.array([np.sum(dfadba*dBabdA),np.sum(-dfadba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T+ \
-#            2.*fbs[0]*np.array([np.sum(dfbdba*dBabdA),np.sum(-dfbdba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T
+        dFdbab[iref] = 2.*fas[0]*np.array([np.sum(dfadba*dBabdA),np.sum(-dfadba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T+ \
+            2.*fbs[0]*np.array([np.sum(dfbdba*dBabdA),np.sum(-dfbdba*parmDict[phfx+'BabA']*SQfactor*dBabdA)]).T
             
         #loop over atoms - each dict entry is list of derivatives for all the reflections